Structural Determination and Bonding Properties of Gas-Phase Ternary [O, Ta, 2C]⁻ Anions

Abstract

A combined anion photoelectron spectroscopic and quantum chemical investigation was performed to explore the structures and bonding properties of ternary [O, Ta, 2C] − anions. The atomic bonding connectivity of the ternary anion was found to be (O−Ta−C 2 ) − rather than (Ta−O−C 2 ) − . The photoelectron spectrum using 266 nm photons was measured, and the theoretical simulated spectrum was calculated, with good agreement between experimental and theoretical results being found. Computations obtained electronic energies and low-energy structures and enabled chemical bonding analyses. The experimental vertical detachment energies of OTaC 2 − were measured to be 2.85 ± 0.08 eV. OTaC 2 − exhibits π aromaticity with two delocalized π electrons and σ antiaromaticity.

Anion Photoelectron Spectroscopy and Quantum Chemistry Calculations of Gas-Phase TaSi17̅ and TaSi18̅ Clusters: Structural Determination, Bonding Characteristics, and Multiplicity of Structural Forms

“…The study revealed that the geometries of Ta 2 Si n clusters with silicon atoms ranging from 11 to 18 undergo a transformation from a tubular shape to a cage structure and eventually to a fused cage configuration. 32 Our previous work utilized anion photoelectron spectroscopy and quantum chemistry calculations to explore Ta 1−3 Si 12 ̅ /0 , 33 Ta 2 Si 2−21 ̅ /0 , 34,35 TaSi 2−15 ̅ /0 , 36 and TaSi 16 ̅ /0 clusters. 37 While the photoelectron spectrum of TaSi 17 ̅ has been documented, 24 study, we investigate the structures and chemical bonding of TaSi 17 ̅ /0 and TaSi 18 ̅ /0 clusters by using anion photoelectron spectroscopy and theoretical computations.…”